(2S)-2-methyl-1-[6,7,9-trihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,3-dimethyl-5-[(2S)-2-methylbutanoyl]-[1]benzofuro[2,3-f]chromen-10-yl]butan-1-one
PubChem CID: 101910301
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| Compound Synonyms | CHEMBL3359527 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S)-2-methyl-1-[6,7,9-trihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,3-dimethyl-5-[(2S)-2-methylbutanoyl]-[1]benzofuro[2,3-f]chromen-10-yl]butan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C32H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZPYYYPKOPHCHR-NRAVZPKASA-N |
| Fcsp3 | 0.4375 |
| Logs | -3.779 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.143 |
| Compound Name | (2S)-2-methyl-1-[6,7,9-trihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-3,3-dimethyl-5-[(2S)-2-methylbutanoyl]-[1]benzofuro[2,3-f]chromen-10-yl]butan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 550.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.732617600000001 |
| Inchi | InChI=1S/C32H38O8/c1-9-15(5)24(34)22-27(37)18(13-19(33)14(3)4)26(36)20-21-28(38)23(25(35)16(6)10-2)30-17(29(21)39-31(20)22)11-12-32(7,8)40-30/h11-12,15-16,19,33,36-38H,3,9-10,13H2,1-2,4-8H3/t15-,16-,19?/m0/s1 |
| Smiles | CC[C@H](C)C(=O)C1=C(C(=C(C2=C1OC3=C4C=CC(OC4=C(C(=C23)O)C(=O)[C@@H](C)CC)(C)C)O)CC(C(=C)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyrocline Satureioides (Plant) Rel Props:Source_db:cmaup_ingredients